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All results from a given calculation for CH3NH3 (methyl ammonium radical)

using model chemistry: MP3=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP3=FULL/6-311G**
 hartrees
Energy at 0K-96.130478
Energy at 298.15K-96.137658
HF Energy-95.698963
Nuclear repulsion energy47.486748
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3119 3119 50.81      
2 A1 2879 2879 32.84      
3 A1 1404 1404 79.65      
4 A1 1303 1303 202.18      
5 A1 968 968 49.97      
6 A2 312 312 0.00      
7 E 3220 3220 7.22      
7 E 3220 3220 7.22      
8 E 2574 2574 2163.54      
8 E 2574 2574 2163.55      
9 E 1511 1511 2.84      
9 E 1511 1511 2.84      
10 E 1399 1399 1.69      
10 E 1399 1399 1.69      
11 E 1244 1244 35.88      
11 E 1244 1244 35.89      
12 E 886 886 79.93      
12 E 886 886 79.93      

Unscaled Zero Point Vibrational Energy (zpe) 15825.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15825.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-311G**
ABC
2.70866 0.67465 0.67465

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.795
N2 0.000 0.000 0.704
H3 0.000 -1.036 -1.130
H4 -0.897 0.518 -1.130
H5 0.897 0.518 -1.130
H6 0.000 0.992 1.075
H7 -0.859 -0.496 1.075
H8 0.859 -0.496 1.075

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.49901.08911.08911.08912.11662.11662.1166
N21.49902.10652.10652.10651.05921.05921.0592
H31.08912.10651.79491.79492.99582.42702.4270
H41.08912.10651.79491.79492.42702.42702.9958
H51.08912.10651.79491.79492.42702.99582.4270
H62.11661.05922.99582.42702.42701.71861.7186
H72.11661.05922.42702.42702.99581.71861.7186
H82.11661.05922.42702.99582.42701.71861.7186

picture of methyl ammonium radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 110.482 C1 N2 H7 110.482
C1 N2 H8 110.482 N2 C1 H3 107.913
N2 C1 H4 107.913 N2 C1 H5 107.913
H3 C1 H4 110.984 H3 C1 H5 110.984
H4 C1 H5 110.984 H6 N2 H7 108.441
H6 N2 H8 108.441 H7 N2 H8 108.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability